element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_63_acd2fg2h_cfgh Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5665', '2.5181788', '1.866768', '0.26200049', '0.86030297', '0.65544236', '0.46365388', '0.91053845', '0.34461499', '0.92039629', '0.46057213', '0.17435447', '0.80899331', '0.29342561', '0.73743129', '0.25168176', '0.68617247', '0.33880011', '0.32207365', '0.61503488', '0.49711501', '0.20572012', '0.6763121', '0.44978242'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.26200049 0.25 ] [0.25 0.25 0. ] [0. 0.65544236 0.46365388] [0. 0.91053845 0.34461499] [0.67435447 0.30899331 0.25 ] [0.75168176 0.18617247 0.33880011] [0.82207365 0.11503488 0.49711501] [0. 0.86030297 0.25 ] [0. 0.92039629 0.46057213] [0.79342561 0.23743129 0.25 ] [0.70572012 0.1763121 0.44978242]] spacegroup = 63 cell = [[7.5665, 0, 0], [0, 19.0538, 0], [0, 0, 14.1249]] ========================================= Step Time Energy fmax BFGS: 0 16:03:38 -819.112489 1.262965 BFGS: 1 16:03:40 -819.871490 0.879960 BFGS: 2 16:03:41 -820.270418 0.539289 BFGS: 3 16:03:42 -820.389135 0.324521 BFGS: 4 16:03:43 -820.434894 0.171057 BFGS: 5 16:03:44 -820.449438 0.126374 BFGS: 6 16:03:45 -820.463625 0.117915 BFGS: 7 16:03:45 -820.469146 0.119238 BFGS: 8 16:03:46 -820.473092 0.118530 BFGS: 9 16:03:47 -820.476419 0.114826 BFGS: 10 16:03:48 -820.479820 0.108208 BFGS: 11 16:03:50 -820.482061 0.102042 BFGS: 12 16:03:50 -820.483237 0.099381 BFGS: 13 16:03:51 -820.484064 0.098607 BFGS: 14 16:03:51 -820.485315 0.098411 BFGS: 15 16:03:52 -820.487609 0.097408 BFGS: 16 16:03:53 -820.491150 0.094439 BFGS: 17 16:03:54 -820.494612 0.088743 BFGS: 18 16:03:54 -820.496400 0.083403 BFGS: 19 16:03:55 -820.497099 0.080206 BFGS: 20 16:03:56 -820.497755 0.077161 BFGS: 21 16:03:58 -820.499092 0.070603 BFGS: 22 16:03:59 -820.501441 0.059439 BFGS: 23 16:03:59 -820.503978 0.061584 BFGS: 24 16:04:00 -820.506307 0.050986 BFGS: 25 16:04:01 -820.508312 0.037088 BFGS: 26 16:04:02 -820.509778 0.031536 BFGS: 27 16:04:03 -820.510389 0.032993 BFGS: 28 16:04:04 -820.510785 0.033051 BFGS: 29 16:04:05 -820.510982 0.032119 BFGS: 30 16:04:06 -820.511097 0.031301 BFGS: 31 16:04:06 -820.511275 0.030300 BFGS: 32 16:04:06 -820.511631 0.028809 BFGS: 33 16:04:06 -820.512294 0.034562 BFGS: 34 16:04:07 -820.513201 0.036225 BFGS: 35 16:04:07 -820.513938 0.021711 BFGS: 36 16:04:07 -820.514252 0.021063 BFGS: 37 16:04:07 -820.514355 0.020812 BFGS: 38 16:04:07 -820.514424 0.020276 BFGS: 39 16:04:08 -820.514508 0.019119 BFGS: 40 16:04:08 -820.514614 0.017281 BFGS: 41 16:04:08 -820.514769 0.014516 BFGS: 42 16:04:09 -820.514989 0.015732 BFGS: 43 16:04:09 -820.515248 0.021207 BFGS: 44 16:04:09 -820.515468 0.021703 BFGS: 45 16:04:09 -820.515616 0.017170 BFGS: 46 16:04:09 -820.515718 0.010061 BFGS: 47 16:04:10 -820.515784 0.006138 BFGS: 48 16:04:10 -820.515810 0.003212 BFGS: 49 16:04:10 -820.515814 0.000730 BFGS: 50 16:04:10 -820.515814 0.000396 BFGS: 51 16:04:11 -820.515814 0.000330 BFGS: 52 16:04:11 -820.515814 0.000317 BFGS: 53 16:04:12 -820.515814 0.000308 BFGS: 54 16:04:12 -820.515814 0.000301 BFGS: 55 16:04:12 -820.515814 0.000296 BFGS: 56 16:04:12 -820.515814 0.000287 BFGS: 57 16:04:13 -820.515814 0.000272 BFGS: 58 16:04:13 -820.515814 0.000348 BFGS: 59 16:04:13 -820.515814 0.000448 BFGS: 60 16:04:14 -820.515814 0.000453 BFGS: 61 16:04:14 -820.515815 0.000382 BFGS: 62 16:04:15 -820.515815 0.000281 BFGS: 63 16:04:17 -820.515815 0.000118 BFGS: 64 16:04:18 -820.515815 0.000041 BFGS: 65 16:04:19 -820.515815 0.000014 BFGS: 66 16:04:20 -820.515815 0.000002 BFGS: 67 16:04:21 -820.515815 0.000000 BFGS: 68 16:04:21 -820.515815 0.000000 BFGS: 69 16:04:21 -820.515815 0.000000 BFGS: 70 16:04:22 -820.515815 0.000000 Minimization converged after 70 steps. Maximum force component: 4.252855179132098e-09 eV/Angstrom Maximum stress component: 4.5799089069068544e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.59382057e-01 2.50000000e-01] [2.05028248e-35 7.40617943e-01 7.50000000e-01] [5.00000000e-01 7.59382057e-01 2.50000000e-01] [5.00000000e-01 2.40617943e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 2.70563246e-37] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [0.00000000e+00 6.57923319e-01 4.60137206e-01] [0.00000000e+00 3.42076681e-01 9.60137206e-01] [1.67728351e-36 6.57923319e-01 3.98627941e-02] [1.99560829e-36 3.42076681e-01 5.39862794e-01] [5.00000000e-01 1.57923319e-01 4.60137206e-01] [5.00000000e-01 8.42076681e-01 9.60137206e-01] [5.00000000e-01 1.57923319e-01 3.98627941e-02] [5.00000000e-01 8.42076681e-01 5.39862794e-01] [0.00000000e+00 9.07979657e-01 3.45360995e-01] [1.46780674e-36 9.20203429e-02 8.45360995e-01] [0.00000000e+00 9.07979657e-01 1.54639005e-01] [6.34399613e-37 9.20203429e-02 6.54639005e-01] [5.00000000e-01 4.07979657e-01 3.45360995e-01] [5.00000000e-01 5.92020343e-01 8.45360995e-01] [5.00000000e-01 4.07979657e-01 1.54639005e-01] [5.00000000e-01 5.92020343e-01 6.54639005e-01] [6.71891271e-01 3.06881752e-01 2.50000000e-01] [3.28108729e-01 6.93118248e-01 7.50000000e-01] [3.28108729e-01 3.06881752e-01 2.50000000e-01] [6.71891271e-01 6.93118248e-01 7.50000000e-01] [1.71891271e-01 8.06881752e-01 2.50000000e-01] [8.28108729e-01 1.93118248e-01 7.50000000e-01] [8.28108729e-01 8.06881752e-01 2.50000000e-01] [1.71891271e-01 1.93118248e-01 7.50000000e-01] [7.54397865e-01 1.87381348e-01 3.40109021e-01] [2.45602135e-01 8.12618652e-01 8.40109021e-01] [2.45602135e-01 1.87381348e-01 1.59890979e-01] [7.54397865e-01 8.12618652e-01 6.59890979e-01] [2.54397865e-01 6.87381348e-01 3.40109021e-01] [7.45602135e-01 3.12618652e-01 8.40109021e-01] [7.45602135e-01 6.87381348e-01 1.59890979e-01] [2.54397865e-01 3.12618652e-01 6.59890979e-01] [2.45602135e-01 8.12618652e-01 6.59890979e-01] [7.54397865e-01 1.87381348e-01 1.59890979e-01] [7.54397865e-01 8.12618652e-01 8.40109021e-01] [2.45602135e-01 1.87381348e-01 3.40109021e-01] [7.45602135e-01 3.12618652e-01 6.59890979e-01] [2.54397865e-01 6.87381348e-01 1.59890979e-01] [2.54397865e-01 3.12618652e-01 8.40109021e-01] [7.45602135e-01 6.87381348e-01 3.40109021e-01] [8.24821158e-01 1.16689101e-01 4.97419756e-01] [1.75178842e-01 8.83310899e-01 9.97419756e-01] [1.75178842e-01 1.16689101e-01 2.58024444e-03] [8.24821158e-01 8.83310899e-01 5.02580244e-01] [3.24821158e-01 6.16689101e-01 4.97419756e-01] [6.75178842e-01 3.83310899e-01 9.97419756e-01] [6.75178842e-01 6.16689101e-01 2.58024444e-03] [3.24821158e-01 3.83310899e-01 5.02580244e-01] [1.75178842e-01 8.83310899e-01 5.02580244e-01] [8.24821158e-01 1.16689101e-01 2.58024444e-03] [8.24821158e-01 8.83310899e-01 9.97419756e-01] [1.75178842e-01 1.16689101e-01 4.97419756e-01] [6.75178842e-01 3.83310899e-01 5.02580244e-01] [3.24821158e-01 6.16689101e-01 2.58024444e-03] [3.24821158e-01 3.83310899e-01 9.97419756e-01] [6.75178842e-01 6.16689101e-01 4.97419756e-01] [0.00000000e+00 8.58488978e-01 2.50000000e-01] [1.88023999e-36 1.41511022e-01 7.50000000e-01] [5.00000000e-01 3.58488978e-01 2.50000000e-01] [5.00000000e-01 6.41511022e-01 7.50000000e-01] [0.00000000e+00 9.19527126e-01 4.60752943e-01] [0.00000000e+00 8.04728735e-02 9.60752943e-01] [2.94057259e-37 9.19527126e-01 3.92470568e-02] [1.34541298e-36 8.04728735e-02 5.39247057e-01] [5.00000000e-01 4.19527126e-01 4.60752943e-01] [5.00000000e-01 5.80472874e-01 9.60752943e-01] [5.00000000e-01 4.19527126e-01 3.92470568e-02] [5.00000000e-01 5.80472874e-01 5.39247057e-01] [7.95645651e-01 2.36497229e-01 2.50000000e-01] [2.04354349e-01 7.63502771e-01 7.50000000e-01] [2.04354349e-01 2.36497229e-01 2.50000000e-01] [7.95645651e-01 7.63502771e-01 7.50000000e-01] [2.95645651e-01 7.36497229e-01 2.50000000e-01] [7.04354349e-01 2.63502771e-01 7.50000000e-01] [7.04354349e-01 7.36497229e-01 2.50000000e-01] [2.95645651e-01 2.63502771e-01 7.50000000e-01] [7.05556358e-01 1.76720460e-01 4.49322625e-01] [2.94443642e-01 8.23279540e-01 9.49322625e-01] [2.94443642e-01 1.76720460e-01 5.06773745e-02] [7.05556358e-01 8.23279540e-01 5.50677375e-01] [2.05556358e-01 6.76720460e-01 4.49322625e-01] [7.94443642e-01 3.23279540e-01 9.49322625e-01] [7.94443642e-01 6.76720460e-01 5.06773745e-02] [2.05556358e-01 3.23279540e-01 5.50677375e-01] [2.94443642e-01 8.23279540e-01 5.50677375e-01] [7.05556358e-01 1.76720460e-01 5.06773745e-02] [7.05556358e-01 8.23279540e-01 9.49322625e-01] [2.94443642e-01 1.76720460e-01 4.49322625e-01] [7.94443642e-01 3.23279540e-01 5.50677375e-01] [2.05556358e-01 6.76720460e-01 5.06773745e-02] [2.05556358e-01 3.23279540e-01 9.49322625e-01] [7.94443642e-01 6.76720460e-01 4.49322625e-01]] cellpar = Cell([[7.570706145694509, -1.0061816589904606e-38, 0.0], [-7.019618757452814e-37, 18.937632218004254, 0.0], [0.0, 0.0, 14.129725721475229]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.64398011e-47 -1.25285988e-09 -1.08851447e-32] [-4.64398011e-47 1.25285988e-09 2.17702895e-32] [ 4.64398011e-47 -1.25285988e-09 0.00000000e+00] [-4.64398011e-47 1.25285988e-09 4.35405790e-32] [-3.73264631e-31 -9.33697356e-31 0.00000000e+00] [ 1.49305853e-30 6.41916932e-31 0.00000000e+00] [-1.49305853e-30 1.86739471e-30 0.00000000e+00] [ 2.23958779e-30 3.73478942e-30 0.00000000e+00] [ 4.47917558e-30 -5.95303031e-69 0.00000000e+00] [-7.46529263e-31 3.73478942e-30 0.00000000e+00] [-2.98611705e-30 -3.03451641e-30 0.00000000e+00] [ 9.79819658e-31 2.80109207e-30 0.00000000e+00] [ 1.95092700e-47 -5.26323997e-10 3.95982863e-10] [-1.95092700e-47 5.26323997e-10 3.95982863e-10] [ 1.95092700e-47 -5.26323997e-10 -3.95982863e-10] [-1.95092700e-47 5.26323997e-10 -3.95982863e-10] [ 1.95092700e-47 -5.26323997e-10 3.95982863e-10] [-1.95092700e-47 5.26323997e-10 3.95982863e-10] [ 3.73264631e-31 -5.26323997e-10 -3.95982863e-10] [-1.95092700e-47 5.26323997e-10 -3.95982863e-10] [ 9.33161579e-32 -5.52632198e-10 1.61691940e-09] [-4.66580789e-32 5.52632198e-10 1.61691940e-09] [-1.39974237e-31 -5.52632198e-10 -1.61691940e-09] [-2.04844370e-47 5.52632198e-10 -1.61691940e-09] [ 9.33161579e-32 -5.52632198e-10 1.61691940e-09] [ 5.83225987e-33 5.52632198e-10 1.61691940e-09] [ 6.41548585e-32 -5.52632198e-10 -1.61691940e-09] [ 2.33290395e-32 5.52632198e-10 -1.61691940e-09] [-1.03443766e-10 1.93388512e-09 4.35405790e-32] [ 1.03443766e-10 -1.93388512e-09 -8.70811580e-32] [ 1.03443766e-10 1.93388512e-09 1.08851447e-31] [-1.03443766e-10 -1.93388512e-09 0.00000000e+00] [-1.03443766e-10 1.93388512e-09 0.00000000e+00] [ 1.03443766e-10 -1.93388512e-09 -8.70811580e-32] [ 1.03443766e-10 1.93388512e-09 8.70811580e-32] [-1.03443766e-10 -1.93388512e-09 0.00000000e+00] [ 1.23098499e-09 -1.26342142e-09 1.64948013e-09] [-1.23098499e-09 1.26342142e-09 1.64948013e-09] [-1.23098499e-09 -1.26342142e-09 -1.64948013e-09] [ 1.23098499e-09 1.26342142e-09 -1.64948013e-09] [ 1.23098499e-09 -1.26342142e-09 1.64948013e-09] [-1.23098499e-09 1.26342142e-09 1.64948013e-09] [-1.23098499e-09 -1.26342142e-09 -1.64948013e-09] [ 1.23098499e-09 1.26342142e-09 -1.64948013e-09] [-1.23098499e-09 1.26342142e-09 -1.64948013e-09] [ 1.23098499e-09 -1.26342142e-09 -1.64948013e-09] [ 1.23098499e-09 1.26342142e-09 1.64948013e-09] [-1.23098499e-09 -1.26342142e-09 1.64948013e-09] [-1.23098499e-09 1.26342142e-09 -1.64948013e-09] [ 1.23098499e-09 -1.26342142e-09 -1.64948013e-09] [ 1.23098499e-09 1.26342142e-09 1.64948013e-09] [-1.23098499e-09 -1.26342142e-09 1.64948013e-09] [-2.61353835e-09 1.48699678e-09 -5.96962884e-10] [ 2.61353835e-09 -1.48699678e-09 -5.96962884e-10] [ 2.61353835e-09 1.48699678e-09 5.96962884e-10] [-2.61353835e-09 -1.48699678e-09 5.96962884e-10] [-2.61353835e-09 1.48699678e-09 -5.96962884e-10] [ 2.61353835e-09 -1.48699678e-09 -5.96962884e-10] [ 2.61353835e-09 1.48699678e-09 5.96962884e-10] [-2.61353835e-09 -1.48699678e-09 5.96962884e-10] [ 2.61353835e-09 -1.48699678e-09 5.96962884e-10] [-2.61353835e-09 1.48699678e-09 5.96962884e-10] [-2.61353835e-09 -1.48699678e-09 -5.96962884e-10] [ 2.61353835e-09 1.48699678e-09 -5.96962884e-10] [ 2.61353835e-09 -1.48699678e-09 5.96962884e-10] [-2.61353835e-09 1.48699678e-09 5.96962884e-10] [-2.61353835e-09 -1.48699678e-09 -5.96962884e-10] [ 2.61353835e-09 1.48699678e-09 -5.96962884e-10] [-1.57640732e-46 4.25285518e-09 -5.22486948e-31] [-6.53213105e-31 -4.25285518e-09 6.96649264e-31] [-1.57640732e-46 4.25285518e-09 -5.22486948e-31] [-3.73264631e-31 -4.25285518e-09 6.96649264e-31] [-7.46529263e-31 -3.25034961e-09 2.06192647e-09] [ 7.46529263e-31 3.25034961e-09 2.06192647e-09] [ 1.20480823e-46 -3.25034961e-09 -2.06192647e-09] [-1.20480823e-46 3.25034961e-09 -2.06192647e-09] [-7.46529263e-31 -3.25034961e-09 2.06192647e-09] [ 7.46529263e-31 3.25034961e-09 2.06192647e-09] [-9.33161579e-32 -3.25034961e-09 -2.06192647e-09] [ 9.33161579e-32 3.25034961e-09 -2.06192647e-09] [-2.09036547e-09 -1.09568459e-09 0.00000000e+00] [ 2.09036547e-09 1.09568459e-09 0.00000000e+00] [ 2.09036547e-09 -1.09568459e-09 0.00000000e+00] [-2.09036547e-09 1.09568459e-09 0.00000000e+00] [-2.09036547e-09 -1.09568459e-09 0.00000000e+00] [ 2.09036547e-09 1.09568459e-09 0.00000000e+00] [ 2.09036547e-09 -1.09568459e-09 0.00000000e+00] [-2.09036547e-09 1.09568459e-09 0.00000000e+00] [-7.65054637e-10 8.68155865e-10 1.87579058e-09] [ 7.65054637e-10 -8.68155865e-10 1.87579058e-09] [ 7.65054637e-10 8.68155865e-10 -1.87579058e-09] [-7.65054637e-10 -8.68155865e-10 -1.87579058e-09] [-7.65054637e-10 8.68155865e-10 1.87579058e-09] [ 7.65054637e-10 -8.68155865e-10 1.87579058e-09] [ 7.65054637e-10 8.68155865e-10 -1.87579058e-09] [-7.65054637e-10 -8.68155865e-10 -1.87579058e-09] [ 7.65054637e-10 -8.68155865e-10 -1.87579058e-09] [-7.65054637e-10 8.68155865e-10 -1.87579058e-09] [-7.65054637e-10 -8.68155865e-10 1.87579058e-09] [ 7.65054637e-10 8.68155865e-10 1.87579058e-09] [ 7.65054637e-10 -8.68155865e-10 -1.87579058e-09] [-7.65054637e-10 8.68155865e-10 -1.87579058e-09] [-7.65054637e-10 -8.68155865e-10 1.87579058e-09] [ 7.65054637e-10 8.68155865e-10 1.87579058e-09]] stress = [-4.57990891e-11 3.71025367e-11 4.13439798e-11 0.00000000e+00 0.00000000e+00 -1.03030159e-47] energy per atom = -7.597368654071336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0